Geometry & MOs

Info

ID:	168222
PubChem CID:	74937949
Reduced:	ClSO2N3C24H27 (1)
Stoich.:	ABC2D3E24F27 (1)
Weight, g/mol:	449.060577
ΔH_f, kcal/mol:	13.01
Dipole, Da:	30.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.011481
Charge, e:	-1

Chem-info

IUPAC name:

4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1CCC(=CC1)CCN2C(=O)C(=CC3=CC4=C(C=C3)N(CC4)CCCCl)C(=NC2=S)[O-]

DOS

IR

Vibrations